(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

C20H27N3O — CID 78804333

IUPAC(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(C)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H27N3O/c1-16-14-19(20(24)22-11-7-10-21(3)12-13-22)17(2)23(16)15-18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13,15H2,1-3H3
InChIKeyPHSNVMNARJMMTR-UHFFFAOYSA-N
MW325.46 g/mol
LogP2.93
Rot. Bonds3

About (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone

(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78804333) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78804333
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cc(C(=O)N2CCCN(C)CC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H27N3O/c1-16-14-19(20(24)22-11-7-10-21(3)12-13-22)17(2)23(16)15-18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13,15H2,1-3H3
InChIKeyPHSNVMNARJMMTR-UHFFFAOYSA-N
XLogP2.93
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286856
(1-benzyl-2,5-dimethylpyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119401713
(3-aminopiperidin-1-yl)-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119379195
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110880506
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124575161
[3-(1-aminoethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone
CID 119594525
1-benzyl-2,5-dimethyl-N-(1-methylpiperidin-4-yl)pyrrole-3-carboxamide
CID 78809512
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708
(1-benzyl-2,5-dimethylpyrrol-3-yl)-[4-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 112802805
[4-[2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 39915731
[2-(aminomethyl)piperidin-1-yl]-(1-benzyl-2,5-dimethylpyrrol-3-yl)methanone;hydrochloride
CID 119467725

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78804333) is (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1cc(C(=O)N2CCCN(C)CC2)c(C)n1Cc1ccccc1.
What is the InChIKey of (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is PHSNVMNARJMMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-16-14-19(20(24)22-11-7-10-21(3)12-13-22)17(2)23(16)15-18-8-5-4-6-9-18/h4-6,8-9,14H,7,10-13,15H2,1-3H3.
What are the key properties of (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 325.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2,5-dimethylpyrrol-3-yl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78804333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).